4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide

C18H27ClN2O6S — CID 28961815

IUPAC4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
SMILESCOC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN2O6S/c1-26-11-13-3-2-8-21(13)17-15(27-16(10-22)18(17)23)9-20-28(24,25)14-6-4-12(19)5-7-14/h4-7,13,15-18,20,22-23H,2-3,8-11H2,1H3/t13-,15-,16+,17+,18-/m1/s1
InChIKeyWMAZLPSOGFVPQT-FWEDZOCSSA-N
MW434.94 g/mol
LogP0.22
Rot. Bonds8

About 4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide

4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 28961815) has the molecular formula C18H27ClN2O6S and a molecular weight of 434.94 g/mol. Its IUPAC name is 4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID28961815
Molecular FormulaC18H27ClN2O6S
Molecular Weight434.94 g/mol
Exact Mass434.13
IUPAC Name4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
SMILESCOC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN2O6S/c1-26-11-13-3-2-8-21(13)17-15(27-16(10-22)18(17)23)9-20-28(24,25)14-6-4-12(19)5-7-14/h4-7,13,15-18,20,22-23H,2-3,8-11H2,1H3/t13-,15-,16+,17+,18-/m1/s1
InChIKeyWMAZLPSOGFVPQT-FWEDZOCSSA-N
XLogP0.22
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide (CID 28961815) is 4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide is COC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is WMAZLPSOGFVPQT-FWEDZOCSSA-N. The full InChI is InChI=1S/C18H27ClN2O6S/c1-26-11-13-3-2-8-21(13)17-15(27-16(10-22)18(17)23)9-20-28(24,25)14-6-4-12(19)5-7-14/h4-7,13,15-18,20,22-23H,2-3,8-11H2,1H3/t13-,15-,16+,17+,18-/m1/s1.
What are the key properties of 4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide?
4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 434.94 g/mol, XLogP of 0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 28961815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).